53383342 -OEChem-04252412063D 52 55 0 1 0 0 0 0 0999 V2000 -1.5988 -0.0435 1.7079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 1.4109 0.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 1.5945 1.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 -0.5065 -0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 -0.2064 0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 -1.7456 0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 4.2931 -1.6933 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4374 -0.3594 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 0.1317 -0.6736 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0580 -0.0601 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 1.5917 -1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 -1.8913 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4494 0.8730 2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 -1.6157 2.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 -0.4949 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.2416 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -2.4786 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 -0.4805 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 -2.6862 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 1.9663 -2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 2.5662 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 -3.8462 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 0.2691 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 -4.0465 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 -4.6277 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1564 3.3177 -2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 3.8908 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 -0.1294 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 1.0250 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 2.0468 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 -0.3113 -1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 -0.1867 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2811 0.8193 2.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 1.7934 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 0.9807 2.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9779 -1.8183 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 -2.4959 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -1.5340 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6082 -0.6133 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8115 -1.3641 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0161 0.3882 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7751 -2.3015 -1.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 1.2344 -2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 2.3598 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 -4.3096 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3982 -4.6519 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8065 -5.6858 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 3.6618 -3.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 4.6895 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3423 -1.1253 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6723 1.1027 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 3.0967 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 32 1 0 0 0 0 6 17 1 0 0 0 0 6 18 2 0 0 0 0 7 26 2 0 0 0 0 7 27 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 27 2 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 53383342 > 0.8 > 1 25 32 24 23 26 20 37 12 19 9 28 8 18 15 6 16 11 17 14 22 27 33 5 34 31 10 21 3 35 29 36 30 13 4 2 7 > 39 1 -0.57 10 0.57 11 -0.14 12 0.12 16 0.63 17 0.18 18 0.53 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 0.16 27 0.16 28 -0.15 29 -0.15 3 -0.28 30 -0.01 32 0.37 4 -0.48 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 6 -0.63 7 -0.62 8 0.3 9 0.5 > 6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 8 13 14 15 hydrophobe 5 3 23 28 29 30 rings 6 12 17 19 22 24 25 rings 6 4 6 12 16 17 18 rings 6 7 11 20 21 26 27 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E90AE00000001 > 92.3638 > 55.872 > 10165383 225 18201439207628023024 10493431 412 18201999983990648594 1100329 8 17691959779986427703 11115154 58 16479904349963475695 11227688 84 17121136863722905127 11297750 10 17831592976552373215 11513181 2 17418100944354708175 11578080 2 18053957151249094897 11763715 3 15430612627885210204 12422481 6 18407760326422206120 13140716 1 18192989555057280600 138480 1 17046529489777139230 14028597 1 16249708529064735130 140371 6 18261686895912216773 14068700 675 17411596379545842759 14787075 74 17418092161177585939 14790565 3 18272936067467410816 14840074 17 18335422425797076756 14943834 7 17400928990562324655 14955137 171 18118420654591238276 15324884 4 18264506013455393639 15420108 30 17977677720376141261 15775530 1 17976259028142291685 15840311 113 17843423799736089585 17980427 23 18265058110142190651 18365409 1 17843961679686368255 18393751 57 18339635758786572434 1979834 28 18339100240921314659 20642791 13 18261672559343011597 20739085 24 18336274534344365727 21202864 24 18271521021941123594 21703447 108 18047184160012553787 21756936 100 16988835108027134290 22182313 1 18264204721008423436 229495 10 17986379006500591319 23557571 272 17896330116524205399 23559900 14 18046079154772751647 25019877 29 17702667794785218454 255183 313 18270952561671340114 3187 122 17968090893799380212 350125 39 18341337678443716894 376196 1 17323753857372234748 392239 28 17703236246866104483 394222 165 17538602037090724297 4340502 62 17917437557143844099 469060 322 18267000903827296039 5080951 261 17485329518273167382 5171179 24 17980765930953538159 552612 73 17978808821678068956 59755656 520 17846778529507118594 6004065 56 18336823212875907683 621550 34 18339925909307329867 7399639 24 18338794516142492962 81228 2 17753352880350253913 9925002 15 17977662340219047700 9981440 41 17835761311006244400 > 579.85 8.88 5.48 2.04 1.27 2.12 0.11 -2.02 -8.67 0.44 4.45 -0.95 -0.94 1.92 > 1274.875 > 309.5 > 2 5 10 $$$$